8-[(2-chlorobenzoyl)amino]-1-[4-[3-(hydroxymethyl)phenyl]phenyl]-4,5-dihydrobenzo[g]indazole-3-carboxamide

C32H25ClN4O3 — CID 22291501

IUPAC8-[(2-chlorobenzoyl)amino]-1-[4-[3-(hydroxymethyl)phenyl]phenyl]-4,5-dihydrobenzo[g]indazole-3-carboxamide
SMILESNC(=O)c1nn(-c2ccc(-c3cccc(CO)c3)cc2)c2c1CCc1ccc(NC(=O)c3ccccc3Cl)cc1-2
InChIInChI=1S/C32H25ClN4O3/c33-28-7-2-1-6-25(28)32(40)35-23-12-8-21-11-15-26-29(31(34)39)36-37(30(26)27(21)17-23)24-13-9-20(10-14-24)22-5-3-4-19(16-22)18-38/h1-10,12-14,16-17,38H,11,15,18H2,(H2,34,39)(H,35,40)
InChIKeyPDMCBBZLTJVHLJ-UHFFFAOYSA-N
MW549.03 g/mol
LogP5.80
Rot. Bonds6

About 8-[(2-chlorobenzoyl)amino]-1-[4-[3-(hydroxymethyl)phenyl]phenyl]-4,5-dihydrobenzo[g]indazole-3-carboxamide

8-[(2-chlorobenzoyl)amino]-1-[4-[3-(hydroxymethyl)phenyl]phenyl]-4,5-dihydrobenzo[g]indazole-3-carboxamide (PubChem CID 22291501) has the molecular formula C32H25ClN4O3 and a molecular weight of 549.03 g/mol. Its IUPAC name is 8-[(2-chlorobenzoyl)amino]-1-[4-[3-(hydroxymethyl)phenyl]phenyl]-4,5-dihydrobenzo[g]indazole-3-carboxamide.

Molecular Properties

Compound Name8-[(2-chlorobenzoyl)amino]-1-[4-[3-(hydroxymethyl)phenyl]phenyl]-4,5-dihydrobenzo[g]indazole-3-carboxamide
PubChem CID22291501
Molecular FormulaC32H25ClN4O3
Molecular Weight549.03 g/mol
Exact Mass548.16
IUPAC Name8-[(2-chlorobenzoyl)amino]-1-[4-[3-(hydroxymethyl)phenyl]phenyl]-4,5-dihydrobenzo[g]indazole-3-carboxamide
SMILESNC(=O)c1nn(-c2ccc(-c3cccc(CO)c3)cc2)c2c1CCc1ccc(NC(=O)c3ccccc3Cl)cc1-2
InChIInChI=1S/C32H25ClN4O3/c33-28-7-2-1-6-25(28)32(40)35-23-12-8-21-11-15-26-29(31(34)39)36-37(30(26)27(21)17-23)24-13-9-20(10-14-24)22-5-3-4-19(16-22)18-38/h1-10,12-14,16-17,38H,11,15,18H2,(H2,34,39)(H,35,40)
InChIKeyPDMCBBZLTJVHLJ-UHFFFAOYSA-N
XLogP5.80
TPSA110.24 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.03
LogP ≤ 55.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 8-[(2-chlorobenzoyl)amino]-1-[4-[3-(hydroxymethyl)phenyl]phenyl]-4,5-dihydrobenzo[g]indazole-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 8-[(2-chlorobenzoyl)amino]-1-[4-[3-(hydroxymethyl)phenyl]phenyl]-4,5-dihydrobenzo[g]indazole-3-carboxamide?
The IUPAC name of 8-[(2-chlorobenzoyl)amino]-1-[4-[3-(hydroxymethyl)phenyl]phenyl]-4,5-dihydrobenzo[g]indazole-3-carboxamide (CID 22291501) is 8-[(2-chlorobenzoyl)amino]-1-[4-[3-(hydroxymethyl)phenyl]phenyl]-4,5-dihydrobenzo[g]indazole-3-carboxamide.
What is the SMILES notation for 8-[(2-chlorobenzoyl)amino]-1-[4-[3-(hydroxymethyl)phenyl]phenyl]-4,5-dihydrobenzo[g]indazole-3-carboxamide?
The canonical SMILES for 8-[(2-chlorobenzoyl)amino]-1-[4-[3-(hydroxymethyl)phenyl]phenyl]-4,5-dihydrobenzo[g]indazole-3-carboxamide is NC(=O)c1nn(-c2ccc(-c3cccc(CO)c3)cc2)c2c1CCc1ccc(NC(=O)c3ccccc3Cl)cc1-2.
What is the InChIKey of 8-[(2-chlorobenzoyl)amino]-1-[4-[3-(hydroxymethyl)phenyl]phenyl]-4,5-dihydrobenzo[g]indazole-3-carboxamide?
The InChIKey is PDMCBBZLTJVHLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H25ClN4O3/c33-28-7-2-1-6-25(28)32(40)35-23-12-8-21-11-15-26-29(31(34)39)36-37(30(26)27(21)17-23)24-13-9-20(10-14-24)22-5-3-4-19(16-22)18-38/h1-10,12-14,16-17,38H,11,15,18H2,(H2,34,39)(H,35,40).
What are the key properties of 8-[(2-chlorobenzoyl)amino]-1-[4-[3-(hydroxymethyl)phenyl]phenyl]-4,5-dihydrobenzo[g]indazole-3-carboxamide?
8-[(2-chlorobenzoyl)amino]-1-[4-[3-(hydroxymethyl)phenyl]phenyl]-4,5-dihydrobenzo[g]indazole-3-carboxamide has a molecular weight of 549.03 g/mol, XLogP of 5.80, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(2-chlorobenzoyl)amino]-1-[4-[3-(hydroxymethyl)phenyl]phenyl]-4,5-dihydrobenzo[g]indazole-3-carboxamide is sourced from PubChem (CID 22291501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).